2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C24H23F6N5 — CID 52942660

IUPAC2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCC(C)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C24H23F6N5/c1-14(2)20-33-19-10-13-35(22-18(24(28,29)30)4-3-11-31-22)12-9-17(19)21(34-20)32-16-7-5-15(6-8-16)23(25,26)27/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,32,33,34)
InChIKeyHXNNMGDMBHIQNA-UHFFFAOYSA-N
MW495.47 g/mol
LogP6.38
Rot. Bonds4

About 2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 52942660) has the molecular formula C24H23F6N5 and a molecular weight of 495.47 g/mol. Its IUPAC name is 2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID52942660
Molecular FormulaC24H23F6N5
Molecular Weight495.47 g/mol
Exact Mass495.19
IUPAC Name2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCC(C)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C24H23F6N5/c1-14(2)20-33-19-10-13-35(22-18(24(28,29)30)4-3-11-31-22)12-9-17(19)21(34-20)32-16-7-5-15(6-8-16)23(25,26)27/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,32,33,34)
InChIKeyHXNNMGDMBHIQNA-UHFFFAOYSA-N
XLogP6.38
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.47
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine with MolForge

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Related Compounds

Amprolium
CID 73341
Ngd-8243
CID 11247522
Crozbaciclib
CID 129202507
Amprolium ion
CID 2178
Jnj-38893777
CID 16742146
(4-tert-Butyl-phenyl)-[7-(3-trifluoromethyl-pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-amine
CID 24782891
Mln0905
CID 46235922
2-isopropyl-7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 52949700
5-chloro-2-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768862
N-(6-(4-(trifluoromethyl)phenyl)pyrimidin-4-yl)quinolin-7-amine
CID 10248318
N-{6-[3-(Piperazin-1-Yl)phenyl]pyridin-2-Yl}-4-(Trifluoromethyl)pyridin-2-Amine
CID 56947354
US10450297, Example 50
CID 57584772

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 52942660) is 2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CC(C)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2.
What is the InChIKey of 2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is HXNNMGDMBHIQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F6N5/c1-14(2)20-33-19-10-13-35(22-18(24(28,29)30)4-3-11-31-22)12-9-17(19)21(34-20)32-16-7-5-15(6-8-16)23(25,26)27/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,32,33,34).
What are the key properties of 2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 495.47 g/mol, XLogP of 6.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 52942660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).